6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

C23H21N7O4S — CID 55463317

IUPAC6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1c(-n2nnnc2SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H21N7O4S/c1-13-20(22(33)30(28(13)3)16-7-5-4-6-8-16)29-23(25-26-27-29)35-14(2)21(32)15-9-10-18-17(11-15)24-19(31)12-34-18/h4-11,14H,12H2,1-3H3,(H,24,31)
InChIKeyFEFROOQTWAPFOM-UHFFFAOYSA-N
MW491.53 g/mol
LogP2.15
Rot. Bonds6

About 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one

6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 55463317) has the molecular formula C23H21N7O4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID55463317
Molecular FormulaC23H21N7O4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
SMILESCc1c(-n2nnnc2SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H21N7O4S/c1-13-20(22(33)30(28(13)3)16-7-5-4-6-8-16)29-23(25-26-27-29)35-14(2)21(32)15-9-10-18-17(11-15)24-19(31)12-34-18/h4-11,14H,12H2,1-3H3,(H,24,31)
InChIKeyFEFROOQTWAPFOM-UHFFFAOYSA-N
XLogP2.15
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

6-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42989241
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
CID 42068831
6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 46593934
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538
6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 25493242
6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 27261162
6-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 42989236
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
6-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 46822964
6-[(2R)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 95271772
1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one (CID 55463317) is 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is Cc1c(-n2nnnc2SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FEFROOQTWAPFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4S/c1-13-20(22(33)30(28(13)3)16-7-5-4-6-8-16)29-23(25-26-27-29)35-14(2)21(32)15-9-10-18-17(11-15)24-19(31)12-34-18/h4-11,14H,12H2,1-3H3,(H,24,31).
What are the key properties of 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 491.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55463317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).